1-{[3-(trifluoromethyl)phenyl]methyl}-1H-pyrazol-4-amine dihydrochloride

• ChemBase ID: 28572
• Molecular Formular: C11H12Cl2F3N3
• Molecular Mass: 314.1342896
• Monoisotopic Mass: 313.03603742
• SMILES: n1(ncc(c1)N)Cc1cc(C(F)(F)F)ccc1.Cl.Cl
• Canonical SMILES: Nc1cnn(c1)Cc1cccc(c1)C(F)(F)F.Cl.Cl
• InChI: InChI=1S/C11H10F3N3.2ClH/c12-11(13,14)9-3-1-2-8(4-9)6-17-7-10(15)5-16-17;;/h1-5,7H,6,15H2;2*1H
• InChIKey: HMJNSCXADQOPCC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{[3-(trifluoromethyl)phenyl]methyl}-1H-pyrazol-4-amine dihydrochloride
• IUPAC Traditional name: 1-{[3-(trifluoromethyl)phenyl]methyl}pyrazol-4-amine dihydrochloride
• Synonyms: 1-[3-(Trifluoromethyl)benzyl]-1H-pyrazol-4-amine dihydrochloride

Database IDs

• CAS Number: 1002033-51-3
• MDL Number: MFCD04967279
• PubChem SID: 160991879
• PubChem CID: 44630914

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.1744661
• LogD (pH = 7.4): 2.1745012
• Log P: 2.1745014
• Molar Refractivity: 70.2481 cm^3
• Polarizability: 20.761972 Å^3
• Polar Surface Area: 43.84 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false